1-(diethylamino)-3-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 322538
• 分子式: C21H33N3O3S
• 平均质量: 407.57002
• 单一同位素质量: 407.22426293
• SMILES: n1c(csc1C)CN(Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(Cc1csc(n1)C)C)O)CC
• InChI: InChI=1S/C21H33N3O3S/c1-6-24(7-2)13-19(25)14-27-21-10-17(8-9-20(21)26-5)11-23(4)12-18-15-28-16(3)22-18/h8-10,15,19,25H,6-7,11-14H2,1-5H3
• InChIKey: HQBAADVNHOXDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1242857
• LogD (pH = 7.4): 0.37672082
• Log P: 2.2890282
• 摩尔折射率: 114.7454 cm^3
• 极化性: 44.73475 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.1
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8